Gaussian 09 GINC-KIMIK2070 CBGUSER 000286287 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 263.08390959999986 0 1 AuxInfo=1/0/N:16,14,12,13,11,15,17,18,1,2,3,10,8,6,5,7,9,4/E:(9,10,11)/CRV:7.3,17.1/rA:30FFFOOOOOO1NCCCCCCC3CHHHHHHHHHHHH/rB:;;;;;;;;;s5;s10s11;s6s11;s4s13;s4s7s12;s8s14;s9s10;s1s2s3s17;s12;s11;s13;s14;s15;s16;s16;s10;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10273.inp" -scrdir="/scratch/" chk=000286287.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 19 19 19 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 14 15 11 27 13 28 15 29 16 30 17 12 17 26 12 13 20 15 19 14 21 16 22 23 24 25 18 1.3401 1.3339 1.3396 1.4458 1.4227 1.4341 0.9911 1.431 1.0016 1.4216 0.9817 1.435 0.9826 1.2129 1.4851 1.3771 1.0303 1.5495 1.5448 1.1165 1.554 1.1303 1.5438 1.1126 1.5373 1.1133 1.1169 1.1033 1.108 1.5619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 14 11 13 15 16 12 12 17 5 5 5 12 12 13 10 10 10 11 11 15 6 6 6 11 11 14 4 4 4 13 13 16 4 4 4 7 7 12 8 8 8 14 14 24 9 9 10 1 1 1 2 2 3 4 5 6 7 8 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 15 27 28 29 30 17 26 26 12 13 20 13 20 20 11 15 19 15 19 19 11 14 21 14 21 21 13 16 22 16 22 22 7 12 23 12 23 23 14 24 25 24 25 25 10 18 18 2 3 17 3 17 17 116.0408 109.1563 109.3348 111.1806 110.4961 121.9517 114.5094 122.616 105.3948 109.4812 108.8352 111.5355 110.5335 110.8808 109.3077 111.6724 109.1006 110.364 108.782 107.5493 104.2173 109.7467 108.9818 110.0742 111.5315 111.9919 109.3275 103.818 108.5866 112.1909 110.6446 111.979 108.1362 115.2688 102.5902 103.5284 112.4046 115.0224 108.4178 111.0991 103.7614 111.8204 112.4457 109.0249 125.2706 119.7616 114.9355 105.045 104.7497 114.6183 105.1017 111.9129 114.4679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 15 15 15 14 14 14 27 27 27 28 28 28 29 29 29 30 30 30 17 17 17 26 26 26 12 12 26 26 5 5 5 13 13 13 20 20 20 5 5 5 12 12 12 20 20 20 10 10 10 11 11 11 19 19 19 6 6 6 11 11 11 21 21 21 4 4 4 13 13 13 22 22 22 9 9 9 10 10 10 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 14 14 14 15 15 15 11 11 11 13 13 13 15 15 15 16 16 16 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 13 16 22 7 12 23 12 13 20 11 14 21 4 12 23 14 24 25 11 15 19 11 15 19 9 18 9 18 10 15 19 10 15 19 10 15 19 6 14 21 6 14 21 6 14 21 4 7 23 4 7 23 4 7 23 4 16 22 4 16 22 4 16 22 8 24 25 8 24 25 8 24 25 1 2 3 1 2 3 57.3659 177.263 -63.4399 63.6254 -51.6403 -177.4205 174.0296 53.946 -67.3948 -174.6194 -56.7697 66.2023 60.5198 -176.7415 -52.0083 -78.0252 45.2325 162.2478 -174.038 -51.6267 67.1227 16.6915 139.1028 -102.1478 6.929 -175.1544 175.327 -6.7564 -42.8593 -166.0506 76.1778 75.8606 -47.3306 -165.1023 -160.2923 76.5164 -41.2552 -70.6464 171.7295 46.7846 173.1015 55.4774 -69.4675 49.451 -68.1731 166.882 -76.9948 165.1261 42.1058 44.8092 -73.0699 163.9098 163.3368 45.4577 -77.5626 -172.5203 72.8712 -52.9761 -58.3779 -172.9864 61.1663 66.3027 -48.3058 -174.1531 179.9238 57.1021 -65.9445 -62.1443 175.034 51.9875 62.9727 -59.849 177.1045 119.6077 0.1296 -119.3147 -58.433 -177.9111 62.6446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 172 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7782 LenP2D= 25608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.58D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00279 0.00488 0.00510 0.00651 0.00866 0.00950 0.01294 0.01334 0.01356 0.02011 0.02453 0.02926 0.02982 0.03305 0.04351 0.04556 0.04889 0.05159 0.05210 0.05324 0.05462 0.05807 0.05875 0.05924 0.07119 0.07173 0.07614 0.08094 0.09093 0.10059 0.10362 0.10928 0.11427 0.11638 0.14169 0.14421 0.15515 0.15812 0.15937 0.16268 0.16913 0.17537 0.18907 0.18983 0.19228 0.19933 0.22570 0.23986 0.24601 0.25188 0.25443 0.26054 0.26512 0.27561 0.28282 0.28490 0.29411 0.30769 0.31820 0.32012 0.32248 0.32307 0.32803 0.33297 0.33650 0.34217 0.35964 0.37080 0.39708 0.40146 0.40857 0.41376 0.42488 0.43039 0.47262 0.47516 0.49291 0.50717 0.50954 0.52888 0.55059 0.56086 0.95096 RFO step: Lambda=-2.56721557D-07. 1 2 3 0.00167610 0.00000327 0.00000000 0.00000303 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.65738 2.65214 2.69589 2.80261 2.76644 2.77429 1.87624 2.76919 1.89194 2.75231 1.86987 2.80669 1.86861 2.38593 2.78704 2.57722 1.94532 2.91422 2.90336 2.09056 2.93653 2.09070 2.91574 2.10238 2.90470 2.09758 2.08119 2.08912 2.08214 2.94080 1.97860 1.86546 1.86343 1.90740 1.91862 2.15533 1.99331 2.10152 1.86938 1.91094 1.93685 1.95225 1.90163 1.89325 1.88307 1.97734 1.90800 1.91691 1.91826 1.86015 1.83651 1.96708 1.92819 1.92884 1.91354 1.88934 1.90310 1.83433 1.91940 1.95869 1.90773 1.93915 1.94520 1.98128 1.81694 1.81741 1.96432 1.94325 1.92054 1.94390 1.84147 1.93338 1.92224 1.90012 2.21967 2.08113 1.98227 1.87675 1.86156 1.94223 1.86425 1.94223 1.97158 1.02610 3.12923 -1.06545 1.06980 -0.97569 -3.09163 2.97890 0.85880 -1.23059 -2.93904 -0.83588 1.28018 1.24676 -2.89395 -0.78700 -1.52955 0.62147 2.68047 -3.07828 -0.95229 1.11930 0.33649 2.46248 -1.74911 0.10703 -3.05113 2.95929 -0.19887 -0.81134 -2.97429 1.26775 1.28254 -0.88042 -2.92156 -2.90768 1.21255 -0.82860 -1.10915 3.04587 0.96464 3.10468 0.97652 -1.10471 1.00680 -1.12135 3.08060 -1.23163 2.93291 0.81191 0.87533 -1.24332 2.91886 2.95253 0.83389 -1.28712 -3.06610 1.19215 -0.96735 -1.01675 -3.04169 1.08200 1.07906 -0.94588 -3.10538 -3.08694 1.03908 -1.06401 -1.02090 3.10512 1.00203 1.12094 -1.03622 -3.13931 1.11017 -0.98264 -3.07956 -2.01630 2.17408 0.07716 0.00006 -0.00008 0.00009 -0.00004 0.00001 0.00000 0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00002 -0.00009 0.00000 0.00004 -0.00002 0.00001 0.00001 0.00002 0.00006 0.00003 0.00008 0.00003 0.00003 0.00000 0.00001 0.00006 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00006 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00007 -0.00004 -0.00004 -0.00001 0.00002 0.00000 0.00005 -0.00006 0.00001 0.00002 0.00005 -0.00012 -0.00002 0.00005 0.00003 -0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 0.00004 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00028 0.00008 0.00000 0.00015 -0.00006 -0.00003 0.00000 0.00002 -0.00002 0.00005 -0.00002 0.00009 0.00001 -0.00002 0.00005 0.00011 0.00000 0.00006 0.00007 -0.00002 -0.00004 -0.00003 -0.00006 -0.00004 -0.00009 -0.00004 -0.00004 0.00000 -0.00003 -0.00001 0.00002 -0.00005 0.00004 0.00002 -0.00010 -0.00006 -0.00004 0.00007 -0.00001 -0.00004 0.00000 0.00010 -0.00004 0.00000 -0.00007 0.00012 -0.00009 0.00011 -0.00003 -0.00004 0.00002 0.00006 0.00004 0.00002 -0.00004 -0.00010 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00004 0.00011 0.00007 -0.00009 -0.00003 -0.00002 -0.00004 0.00010 -0.00001 -0.00007 0.00004 -0.00009 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0.00593 0.00556 0.00035 0.00019 0.00027 0.00054 0.00038 0.00046 -0.00073 -0.00053 -0.00098 -0.00078 -0.00071 -0.00061 -0.00051 -0.00048 -0.00038 -0.00028 -0.00057 -0.00048 -0.00038 0.00115 0.00078 0.00101 0.00072 0.00035 0.00058 0.00090 0.00053 0.00076 0.00039 0.00046 0.00041 0.00036 0.00043 0.00039 0.00023 0.00030 0.00026 0.00002 0.00022 -0.00032 -0.00005 0.00014 -0.00040 -0.00026 -0.00007 -0.00060 -0.00153 -0.00157 -0.00172 -0.00178 -0.00181 -0.00196 -0.00115 -0.00118 -0.00133 -0.00392 -0.00395 -0.00384 -0.00410 -0.00412 -0.00402 2.65689 2.65206 2.69606 2.80297 2.76632 2.77430 1.87630 2.76912 1.89186 2.75235 1.86984 2.80688 1.86873 2.38590 2.78703 2.57721 1.94536 2.91451 2.90338 2.09055 2.93636 2.09068 2.91578 2.10238 2.90469 2.09759 2.08121 2.08911 2.08210 2.94092 1.97869 1.86545 1.86371 1.90743 1.91830 2.15521 1.99318 2.10171 1.86977 1.91098 1.93660 1.95212 1.90152 1.89329 1.88316 1.97729 1.90814 1.91675 1.91822 1.86016 1.83621 1.96753 1.92826 1.92886 1.91343 1.88920 1.90284 1.83415 1.91912 1.95902 1.90798 1.93925 1.94519 1.98121 1.81700 1.81739 1.96437 1.94324 1.92092 1.94366 1.84107 1.93348 1.92239 1.90011 2.21968 2.08098 1.98241 1.87682 1.86161 1.94214 1.86411 1.94223 1.97169 1.02614 3.12943 -1.06538 1.06941 -0.97599 -3.09192 2.97759 0.85738 -1.23194 -2.93820 -0.83496 1.28128 1.24793 -2.89289 -0.78594 -1.52386 0.62740 2.68603 -3.07793 -0.95210 1.11958 0.33703 2.46286 -1.74865 0.10630 -3.05167 2.95831 -0.19966 -0.81205 -2.97490 1.26724 1.28206 -0.88080 -2.92185 -2.90825 1.21207 -0.82897 -1.10801 3.04666 0.96565 3.10539 0.97687 -1.10413 1.00770 -1.12082 3.08136 -1.23124 2.93337 0.81232 0.87569 -1.24289 2.91925 2.95277 0.83419 -1.28686 -3.06607 1.19236 -0.96767 -1.01681 -3.04155 1.08160 1.07880 -0.94595 -3.10598 -3.08847 1.03752 -1.06572 -1.02268 3.10331 1.00007 1.11980 -1.03740 -3.14064 1.10625 -0.98659 -3.08341 -2.02039 2.16996 0.07314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000027 0.008466 0.001676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.149587e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 14 15 11 27 13 28 15 29 16 30 17 12 17 26 12 13 20 15 19 14 21 16 22 23 24 25 18 1.4062 1.4035 1.4266 1.4831 1.4639 1.4681 0.9929 1.4654 1.0012 1.4565 0.9895 1.4852 0.9888 1.2626 1.4748 1.3638 1.0294 1.5421 1.5364 1.1063 1.5539 1.1064 1.5429 1.1125 1.5371 1.11 1.1013 1.1055 1.1018 1.5562 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 14 11 13 15 16 12 12 17 5 5 5 12 12 13 10 10 10 11 11 15 6 6 6 11 11 14 4 4 4 13 13 16 4 4 4 7 7 12 8 8 8 14 14 24 9 9 10 1 1 1 2 2 3 4 5 6 7 8 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 15 27 28 29 30 17 26 26 12 13 20 13 20 20 11 15 19 15 19 19 11 14 21 14 21 21 13 16 22 16 22 22 7 12 23 12 23 23 14 24 25 24 25 25 10 18 18 2 3 17 3 17 17 113.3656 106.8828 106.767 109.2858 109.929 123.4913 114.208 120.4082 107.1078 109.4885 110.9732 111.8557 108.9551 108.475 107.8922 113.2932 109.3204 109.8307 109.9083 106.5785 105.2242 112.7054 110.4772 110.5144 109.6376 108.2515 109.0393 105.0994 109.9735 112.2248 109.305 111.1051 111.4517 113.5188 104.1027 104.1301 112.5473 111.3399 110.0389 111.3771 105.5087 110.7746 110.1365 108.8689 127.1778 119.24 113.5756 107.5301 106.6598 111.2815 106.8137 111.2813 112.963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 15 15 15 14 14 14 27 27 27 28 28 28 29 29 29 30 30 30 17 17 17 26 26 26 12 12 26 26 5 5 5 13 13 13 20 20 20 5 5 5 12 12 12 20 20 20 10 10 10 11 11 11 19 19 19 6 6 6 11 11 11 21 21 21 4 4 4 13 13 13 22 22 22 9 9 9 10 10 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 14 14 14 15 15 15 11 11 11 13 13 13 15 15 15 16 16 16 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 13 16 22 7 12 23 12 13 20 11 14 21 4 12 23 14 24 25 11 15 19 11 15 19 9 18 9 18 10 15 19 10 15 19 10 15 19 6 14 21 6 14 21 6 14 21 4 7 23 4 7 23 4 7 23 4 16 22 4 16 22 4 16 22 8 24 25 8 24 25 8 24 25 1 2 3 1 2 58.7912 179.2919 -61.0458 61.2948 -55.9031 -177.1374 170.6785 49.2054 -70.5077 -168.3948 -47.8926 73.3491 71.434 -165.8111 -45.092 -87.6369 35.6078 153.5797 -176.3727 -54.5624 64.1314 19.2793 141.0896 -100.2166 6.1325 -174.8169 169.5547 -11.3947 -46.4862 -170.4144 72.6365 73.4839 -50.4443 -167.3933 -166.5978 69.474 -47.475 -63.5498 174.5158 55.2699 177.8849 55.9506 -63.2953 57.6856 -64.2488 176.5053 -70.567 168.0436 46.5188 50.1526 -71.2368 167.2384 169.1678 47.7784 -73.7464 -175.6745 68.3052 -55.425 -58.2557 -174.276 61.9938 61.8256 -54.1948 -177.9249 -176.8684 59.5351 -60.9631 -58.4933 177.9103 57.412 64.2253 -59.3711 -179.8694 63.6078 -56.3012 -176.4458 -115.5253 124.5657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.08390959999986 AuxInfo=1/0/N:16,14,12,13,11,15,17,18,1,2,3,10,8,6,5,7,9,4/E:(9,10,11)/CRV:7.3,17.1/rA:30FFFOOOOOO1NCCCCCCC3CHHHHHHHHHHHH/rB:;;;;;;;;;s5;s10s11;s6s11;s4s13;s4s7s12;s8s14;s9s10;s1s2s3s17;s12;s11;s13;s14;s15;s16;s16;s10;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.122029 0.000000 2.122351 2.122458 0.000000 5.091847 5.826487 5.973915 0.000000 4.948617 6.032662 4.700581 4.153279 0.000000 6.405482 7.824238 6.954052 3.687556 2.854404 0.000000 6.301073 6.492640 6.461981 2.303079 4.264826 4.462173 0.000000 7.237750 8.684718 8.412263 3.619990 5.294465 2.765642 5.160741 0.000000 3.357242 2.668222 3.353319 3.791810 4.819127 6.347473 3.939612 7.180947 0.000000 2.957190 3.626428 2.987083 3.178555 2.626300 4.394063 3.664914 5.798122 2.301480 0.000000 5.154961 6.100578 5.225935 2.899322 1.434146 2.349478 2.955583 4.396112 4.369146 2.475485 0.000000 4.397158 4.902973 4.368021 2.515206 2.374343 3.748043 2.338703 5.231953 2.879297 1.485077 1.549482 0.000000 5.219726 6.515410 5.859365 2.439458 2.433281 1.431015 3.503149 2.949970 4.967799 3.137617 1.544792 2.558236 0.000000 5.798602 6.860949 6.652257 1.445797 3.785250 2.433884 2.864084 2.411708 4.983411 3.773920 2.531144 2.966286 1.543764 0.000000 4.934730 5.274833 5.329058 1.422664 3.748317 4.175495 1.421644 4.825523 2.889701 2.514924 2.547853 1.553984 2.900138 2.433165 0.000000 6.259230 7.526323 7.498111 2.348468 4.975303 3.084143 4.217734 1.434967 5.942523 4.855671 3.908725 4.346834 2.557185 1.537297 3.689969 0.000000 2.445262 2.402909 2.442832 3.763415 3.966863 5.692969 4.223739 6.774137 1.212926 1.377147 3.786150 2.503320 4.360896 4.713605 3.021155 5.658180 0.000000 1.340068 1.333881 1.339595 5.035044 4.752139 6.603375 5.767164 7.678775 2.406597 2.479905 4.924758 3.887380 5.352543 5.888581 4.511659 6.625562 1.561942 0.000000 5.027525 5.163446 4.540543 3.425423 2.759158 4.516978 2.437894 6.189125 3.033473 2.140460 2.192311 1.130293 3.512070 3.893598 2.179831 5.351793 2.865565 4.256866 0.000000 6.227294 7.021923 6.146074 3.389118 2.082623 2.528716 2.791910 4.631310 5.070064 3.425214 1.116523 2.204802 2.205114 2.860032 2.943639 4.307637 4.655102 5.894731 2.422645 0.000000 4.423164 5.968767 5.308881 2.782541 2.625747 2.078785 4.267610 3.218283 4.844034 2.931213 2.210378 2.908967 1.112574 2.215263 3.344907 2.755670 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8.914677 7.300024 3.728730 5.301821 2.768848 5.291521 0.000000 2.974483 2.918906 3.643911 3.893115 4.901774 6.440697 4.142129 7.336915 0.000000 3.393199 3.456160 2.660835 3.135693 2.667898 4.343475 3.713082 5.768155 2.352687 0.000000 5.709763 5.808919 4.659563 2.914335 1.468094 2.385434 2.949421 4.416144 4.427306 2.439440 0.000000 4.737750 4.739543 4.111138 2.524566 2.421879 3.784076 2.375090 5.278586 2.951517 1.474839 1.542140 0.000000 5.784491 6.427092 4.944551 2.464375 2.453731 1.465390 3.531870 2.969669 5.036210 3.075034 1.536392 2.550050 0.000000 6.137642 7.039929 5.840220 1.483076 3.817628 2.504697 2.932456 2.476519 5.097004 3.726388 2.530348 2.974822 1.542941 0.000000 5.080473 5.513454 5.089534 1.463937 3.795579 4.247178 1.456457 4.927530 3.042494 2.530303 2.533548 1.553946 2.914027 2.462671 0.000000 6.591140 7.881563 6.505135 2.397887 5.002596 3.109004 4.307516 1.485234 6.077878 4.816451 3.906420 4.364558 2.556847 1.537102 3.750796 0.000000 2.446993 2.444756 2.487817 3.753726 3.976353 5.648393 4.333426 6.777408 1.262579 1.363805 3.751716 2.500984 4.311127 4.700030 3.086193 5.657444 0.000000 1.406224 1.403451 1.426604 4.979686 4.698090 6.446330 5.856497 7.574324 2.436264 2.445289 4.837211 3.857691 5.227040 5.806919 4.557116 6.545270 1.556202 0.000000 5.261594 4.808470 4.577853 3.426853 2.775909 4.556399 2.461258 6.236442 3.057256 2.116330 2.182693 1.106351 3.494968 3.903106 2.149381 5.363940 2.841365 4.221137 0.000000 6.717922 6.702049 5.711385 3.330936 2.131148 2.583598 2.671673 4.604344 5.109516 3.386098 1.106276 2.170340 2.159066 2.786629 2.838549 4.233141 4.616873 5.818143 2.428123 0.000000 4.984175 5.836886 4.147967 2.706377 2.668575 2.127383 4.242635 3.249163 4.789960 2.778119 2.178785 2.823244 1.112531 2.166474 3.283746 2.737975 3.906961 4.552767 3.865724 3.083036 0.000000 7.078259 7.797101 6.722966 2.134534 4.154458 2.728705 2.611601 2.782838 5.682746 4.408722 2.783275 3.343463 2.178335 1.109993 2.739401 2.196243 5.410634 6.647885 4.048226 2.580252 3.086425 0.000000 4.604474 5.078514 5.043056 2.035117 4.595153 5.262834 2.136417 5.744388 2.313229 2.723224 3.492762 2.207532 3.864923 3.359135 1.101318 4.430630 2.750935 4.225845 2.592765 3.876657 4.020453 3.717875 0.000000 7.080807 8.462007 7.280949 2.641904 5.931524 4.107778 4.441226 2.150598 6.406776 5.497425 4.711194 4.963596 3.517599 2.188673 4.030298 1.105513 6.184812 7.149474 5.897830 4.921179 3.751255 2.544384 4.564736 0.000000 5.880831 7.373580 5.897093 2.642938 5.085229 3.479082 4.882305 2.072452 5.841313 4.601404 4.177226 4.497838 2.787236 2.177788 4.020108 1.101819 5.323207 5.991370 5.575216 4.747741 2.505982 3.106321 4.540519 1.795557 0.000000 3.592538 3.583153 2.207448 3.760241 2.161402 4.051997 4.462074 5.753538 3.250811 1.029419 2.460576 2.116590 3.007355 4.023298 3.363258 5.013118 2.083478 2.574160 2.727711 3.503980 2.543045 4.750546 3.706085 5.842974 4.720840 0.000000 6.463565 6.361904 4.793360 4.696954 0.992864 2.348083 4.898334 5.029968 5.832521 3.542792 1.996924 3.274625 2.520059 3.993979 4.496968 5.015029 4.870372 5.487556 3.688913 2.438769 2.784341 4.276115 5.382753 6.012052 5.133804 2.936124 0.000000 7.425647 8.231083 6.481184 3.972280 3.774964 1.001169 5.069462 1.931126 7.005811 5.008475 3.249038 4.514869 1.999042 2.576148 4.732512 2.654671 6.241686 6.988287 5.372319 3.442581 2.454957 2.840880 5.707822 3.640744 3.043468 4.749545 3.287269 0.000000 6.907173 7.229586 7.063106 2.700844 5.260759 5.303924 0.989491 5.618451 4.497384 4.465180 3.892137 3.247927 4.281953 3.385174 2.013040 4.550802 4.896481 6.426303 3.327813 3.606891 4.954164 2.995942 2.330249 4.440176 5.167327 5.288003 5.853018 5.695363 0.000000 8.532958 9.693126 8.167055 4.156493 5.880448 3.266527 5.414298 0.988824 7.931778 6.450994 4.898761 5.779809 3.592329 2.890753 5.298494 2.045698 7.468681 8.376966 6.654712 4.875954 4.071366 2.828741 6.142808 2.306417 2.870605 6.505975 5.589753 2.468889 5.640947 0.000000 0.6354969 0.2258157 0.2167024 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7788 LenP2D= 25573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.70D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1116.04423677363 -1115.88618850735 0.158048266287 -1116.28316882000 -0.396980312654 -1116.26791307211 0.015255747889 -1116.38376068559 -0.115847613477 -1116.40942699647 -0.025666310883 -1116.40966510569 -0.000238109223 -1116.40980169926 -0.000136593562 -1116.40980727482 -0.000005575567 -1116.40995883301 -0.000151558183 -1116.40995886175 -0.000000028740 -1116.40995912406 -0.000000262311 -1116.40995915481 -0.000000030753 -1116.40995920093 -0.000000046114 -1116.40995920204 -0.000000001119 -1116.40995920208 -0.000000000040 -1116.40995920209 -0.000000000009 -1116.40995920 17 1.112801638618e+03 -5.715189567451e+03 1.944005171837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.59096248e+00 -1.06010126e-01 1.14439187e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 9 9 9 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.037521567 -0.015492656 -0.062694371 0.041832831 -0.046751159 0.024495222 0.019079298 0.071657765 0.007356997 0.008282212 -0.021281072 -0.018200741 0.009901444 0.019697914 -0.011566688 -0.019499096 0.020118802 -0.010230944 -0.008752332 0.015178023 0.024717504 -0.023461457 0.012619514 -0.016230770 0.012238212 -0.044856134 0.053760472 -0.000578013 0.001718104 -0.004032254 0.001530684 -0.011003782 0.002511049 0.010695501 0.000729762 0.009416547 -0.004703004 -0.003926777 0.012208620 0.005165679 -0.005855718 -0.006116047 0.011851657 -0.008490632 0.006670631 0.010227187 -0.003286062 0.001458262 -0.015191251 0.042117128 -0.046774682 -0.023352056 -0.005870475 0.027014068 -0.004171241 -0.007733997 -0.011083226 0.000520591 -0.010565511 -0.004168142 0.004911029 -0.005403804 0.005452395 -0.002219634 0.004127482 -0.005004831 -0.002438889 0.012688499 -0.001005616 0.003011447 -0.002386401 0.002800512 0.003269646 -0.000477433 0.007471211 0.001800690 -0.000090711 0.003109419 -0.000527946 -0.000887650 0.000688356 0.003222027 -0.000477635 0.003757373 0.000072832 -0.006078112 0.001837124 -0.005196480 0.000262729 0.002382550 0.071657765 0.018949012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1116.44341024224 -1116.44346588631 -0.000055644066 -1116.44346457082 0.000001315489 -1116.44346637006 -0.000001799241 -1116.44346642637 -0.000000056318 -1116.44346648351 -0.000000057135 -1116.44346648491 -0.000000001402 -1116.44346648498 -0.000000000064 -1116.44346648497 0.000000000001 -1116.44346648 9 1.111721351303e+03 -5.685457340450e+03 1.929810830281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.48489 0.47143 1.13103 0.86124 1.03046 0.91216 1.39298 1.24415 1.27029 0.49713 0.41341 0.42192 1.13243 0.85928 0.94811 0.91058 1.08809 1.15821 1.15808 0.28084 0.38069 0.33030 1.13232 0.85950 0.94042 0.92509 1.14131 1.07115 1.23349 0.40945 0.32475 0.43666 1.13231 0.85950 0.93785 0.92873 1.08070 1.12762 1.24028 0.31567 0.42159 0.43479 1.13234 0.85947 0.94368 0.91342 1.22879 1.12713 1.08946 0.44571 0.37054 0.33036 1.13233 0.85956 0.94246 0.91061 0.99344 1.23133 1.21489 0.23912 0.47530 0.46564 1.13255 0.85914 0.97725 0.86600 1.24720 1.04871 1.07330 0.41786 0.31038 0.30015 1.15915 0.83112 0.82368 0.73854 0.99756 1.06734 1.04856 0.18111 0.28386 0.27899 1.17440 0.81396 0.73830 0.58901 0.88796 0.76966 0.90387 0.12503 0.06417 0.10610 1.17432 0.81404 0.73425 0.57930 0.82396 0.89940 0.88558 0.03070 0.00750 0.06433 1.17441 0.81403 0.74159 0.53665 0.82744 0.82392 0.90919 0.04803 0.06986 0.17488 1.17443 0.81398 0.74437 0.53660 0.81235 0.83821 0.90420 0.07535 0.05808 0.08285 1.17457 0.81399 0.75994 0.57771 0.83527 0.93257 0.70862 0.12856 0.17776 0.08124 1.17442 0.81413 0.74434 0.66006 0.80870 0.86743 0.90445 0.15900 0.11399 0.16553 1.17445 0.81429 0.79481 0.21915 0.85031 0.82805 0.84431 0.10527 0.11227 0.07230 1.17493 0.81371 0.82196 0.35718 0.79851 0.68233 0.78988 0.10043 0.07646 0.09183 0.50825 0.19342 0.51158 0.21801 0.51201 0.26516 0.51144 0.24293 0.51092 0.18261 0.51301 0.25194 0.51303 0.24222 0.47215 0.15171 0.47367 0.14852 0.46237 0.17055 0.48315 0.14901 0.48449 0.15075 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F F F O O O O O O N C C C C C C C C H H H H H H H H H H H H -0.144158 -0.139402 -0.174781 -0.246605 -0.474131 -0.479043 -0.440892 -0.464679 -0.232542 -0.409907 -0.172457 -0.013391 -0.119984 -0.040417 -0.190235 -0.412050 0.184795 0.292782 0.298330 0.270403 0.222834 0.245637 0.306471 0.235045 0.244750 0.376141 0.377804 0.367074 0.367837 0.364768 0.00000 -2.74360316e+00 -3.27440014e-01 3.02083251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9735 -0.8323 0.7678 7.0649 -101.3783 -106.3914 -105.2242 11.6259 -3.0724 -3.1879 2.9530 -2.0601 -0.8929 11.6259 -3.0724 -3.1879 -131.9759 -11.6865 42.9391 -9.1972 -21.5375 14.1395 3.4558 -14.9011 10.4226 11.3540 -3663.0623 -910.5755 -995.4433 197.5161 14.6576 45.6111 9.1343 -62.9948 -18.7767 -834.7968 -915.5199 -286.7131 17.6574 -9.9428 38.4218 0 -1116.4434665 4.617E-9 4.245E-5 2.1955014,-1.5316336,-0.6638678,8.6435801,-2.2842816,-2.3701511 C01 [X(C8H12F3N1O6)] -2.7436032 -0.32744 0.3020833 @ -0.000021311 -0.000084531 0.000016332 -0.000065886 -0.000008783 -0.000048436 -0.000011178 0.000068820 -0.000052147 -0.000039837 0.000042862 -0.000018784 -0.000004433 -0.000001381 0.000005401 0.000074645 0.000004709 0.000006220 -0.000022536 0.000005240 -0.000047834 0.000018441 -0.000087544 -0.000074272 0.000053363 -0.000004612 0.000000425 0.000047360 -0.000065806 0.000030819 -0.000052288 0.000014390 -0.000010571 0.000060814 0.000001991 -0.000058325 0.000007890 0.000025096 0.000021811 0.000017986 -0.000007991 0.000025022 -0.000001845 0.000008543 0.000026172 0.000004894 -0.000001973 0.000019867 -0.000204131 -0.000002114 0.000002498 0.000166345 0.000072349 0.000062201 0.000000257 0.000012240 0.000012018 -0.000006747 0.000013377 0.000008182 0.000016545 -0.000004277 -0.000025221 -0.000014110 -0.000014660 0.000031137 0.000020169 -0.000011622 0.000020846 -0.000008337 -0.000007463 -0.000017911 -0.000011131 -0.000002891 -0.000018982 0.000024565 0.000003804 0.000003835 -0.000014155 0.000012714 -0.000009665 -0.000025459 0.000000841 0.000018999 0.000015545 -0.000008465 0.000016759 -0.000025433 0.000027137 0.000053602 263.08390959999986 AuxInfo=1/0/N:16,14,12,13,11,15,17,18,1,2,3,10,8,6,5,7,9,4/E:(9,10,11)/CRV:7.3,17.1/rA:30FFFOOOOOO1NCCCCCCC3CHHHHHHHHHHHH/rB:;;;;;;;;;s5;s10s11;s6s11;s4s13;s4s7s12;s8s14;s9s10;s1s2s3s17;s12;s11;s13;s14;s15;s16;s16;s10;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000286287 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H12F3NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.08390959999986 0 1 AuxInfo=1/0/N:16,14,12,13,11,15,17,18,1,2,3,10,8,6,5,7,9,4/E:(9,10,11)/CRV:7.3,17.1/rA:30FFFOOOOOO1NCCCCCCC3CHHHHHHHHHHHH/rB:;;;;;;;;;s5;s10s11;s6s11;s4s13;s4s7s12;s8s14;s9s10;s1s2s3s17;s12;s11;s13;s14;s15;s16;s16;s10;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11142.inp" -scrdir="/scratch/" chk=000286287-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 19 19 19 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000441 0.000102 0.043303 0.009823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.081518e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1527.4816941821 204 480 204 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.08390959999986 AuxInfo=1/0/N:16,14,12,13,11,15,17,18,1,2,3,10,8,6,5,7,9,4/E:(9,10,11)/CRV:7.3,17.1/rA:30FFFOOOOOO1NCCCCCCC3CHHHHHHHHHHHH/rB:;;;;;;;;;s5;s10s11;s6s11;s4s13;s4s7s12;s8s14;s9s10;s1s2s3s17;s12;s11;s13;s14;s15;s16;s16;s10;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266285 0.000000 2.272208 2.272261 0.000000 5.202057 6.160721 5.350614 0.000000 5.750452 5.524287 4.170440 4.218963 0.000000 7.049398 7.609025 5.936569 3.780590 2.825640 0.000000 6.480598 6.675364 6.362665 2.413278 4.289359 4.556016 0.000000 7.701097 8.914677 7.300024 3.728730 5.301821 2.768848 5.291521 0.000000 2.974483 2.918906 3.643911 3.893115 4.901773 6.440697 4.142129 7.336915 0.000000 3.393200 3.456160 2.660835 3.135693 2.667898 4.343475 3.713083 5.768155 2.352687 0.000000 5.709764 5.808919 4.659564 2.914334 1.468094 2.385433 2.949421 4.416144 4.427307 2.439440 0.000000 4.737750 4.739543 4.111138 2.524566 2.421879 3.784075 2.375090 5.278585 2.951518 1.474839 1.542140 0.000000 5.784491 6.427092 4.944552 2.464375 2.453731 1.465390 3.531870 2.969668 5.036210 3.075034 1.536392 2.550050 0.000000 6.137643 7.039930 5.840221 1.483076 3.817628 2.504696 2.932457 2.476518 5.097005 3.726389 2.530348 2.974823 1.542941 0.000000 5.080474 5.513454 5.089534 1.463936 3.795578 4.247178 1.456457 4.927530 3.042495 2.530304 2.533548 1.553946 2.914027 2.462671 0.000000 6.591140 7.881564 6.505135 2.397887 5.002596 3.109005 4.307517 1.485234 6.077878 4.816451 3.906420 4.364559 2.556847 1.537101 3.750796 0.000000 2.446993 2.444756 2.487817 3.753725 3.976353 5.648392 4.333425 6.777407 1.262579 1.363804 3.751716 2.500984 4.311127 4.700030 3.086193 5.657444 0.000000 1.406224 1.403451 1.426604 4.979686 4.698091 6.446330 5.856498 7.574324 2.436264 2.445289 4.837212 3.857691 5.227040 5.806920 4.557117 6.545270 1.556202 0.000000 5.261594 4.808470 4.577854 3.426853 2.775908 4.556398 2.461258 6.236442 3.057256 2.116330 2.182692 1.106351 3.494968 3.903106 2.149381 5.363940 2.841364 4.221137 0.000000 6.717922 6.702048 5.711385 3.330936 2.131147 2.583598 2.671673 4.604344 5.109516 3.386098 1.106275 2.170339 2.159066 2.786630 2.838549 4.233141 4.616872 5.818143 2.428122 0.000000 4.984175 5.836885 4.147967 2.706377 2.668575 2.127382 4.242635 3.249163 4.789960 2.778119 2.178785 2.823243 1.112531 2.166474 3.283746 2.737975 3.906960 4.552767 3.865723 3.083035 0.000000 7.078259 7.797101 6.722966 2.134534 4.154458 2.728705 2.611601 2.782838 5.682746 4.408722 2.783274 3.343463 2.178335 1.109992 2.739400 2.196243 5.410633 6.647885 4.048225 2.580253 3.086425 0.000000 4.604474 5.078515 5.043056 2.035116 4.595153 5.262833 2.136417 5.744387 2.313229 2.723224 3.492762 2.207532 3.864923 3.359135 1.101318 4.430629 2.750935 4.225845 2.592765 3.876657 4.020452 3.717874 0.000000 7.080808 8.462008 7.280950 2.641905 5.931524 4.107778 4.441226 2.150598 6.406776 5.497426 4.711194 4.963596 3.517599 2.188673 4.030297 1.105513 6.184812 7.149475 5.897830 4.921180 3.751256 2.544384 4.564736 0.000000 5.880830 7.373580 5.897093 2.642938 5.085229 3.479082 4.882305 2.072451 5.841312 4.601404 4.177226 4.497838 2.787236 2.177788 4.020108 1.101819 5.323206 5.991370 5.575215 4.747741 2.505982 3.106320 4.540518 1.795558 0.000000 3.592538 3.583153 2.207449 3.760240 2.161402 4.051996 4.462074 5.753538 3.250811 1.029418 2.460576 2.116589 3.007355 4.023298 3.363258 5.013117 2.083478 2.574161 2.727711 3.503979 2.543045 4.750545 3.706085 5.842974 4.720839 0.000000 6.463565 6.361903 4.793360 4.696954 0.992865 2.348083 4.898335 5.029969 5.832521 3.542792 1.996924 3.274626 2.520060 3.993980 4.496969 5.015030 4.870372 5.487556 3.688913 2.438769 2.784341 4.276116 5.382753 6.012053 5.133805 2.936124 0.000000 7.425646 8.231083 6.481184 3.972280 3.774965 1.001169 5.069462 1.931126 7.005811 5.008475 3.249038 4.514868 1.999041 2.576147 4.732512 2.654671 6.241685 6.988287 5.372318 3.442581 2.454957 2.840880 5.707822 3.640744 3.043468 4.749545 3.287269 0.000000 6.907173 7.229586 7.063106 2.700844 5.260759 5.303924 0.989490 5.618451 4.497384 4.465180 3.892136 3.247927 4.281953 3.385175 2.013039 4.550803 4.896481 6.426304 3.327812 3.606891 4.954164 2.995942 2.330249 4.440177 5.167327 5.288002 5.853018 5.695363 0.000000 8.532958 9.693127 8.167055 4.156494 5.880448 3.266527 5.414298 0.988825 7.931778 6.450995 4.898761 5.779809 3.592329 2.890752 5.298494 2.045698 7.468681 8.376967 6.654711 4.875954 4.071366 2.828741 6.142808 2.306417 2.870606 6.505974 5.589754 2.468889 5.640947 0.000000 C8H12F3NO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.08390959999986 AuxInfo=1/0/N:16,14,12,13,11,15,17,18,1,2,3,10,8,6,5,7,9,4/E:(9,10,11)/CRV:7.3,17.1/rA:30FFFOOOOOO1NCCCCCCC3CHHHHHHHHHHHH/rB:;;;;;;;;;s5;s10s11;s6s11;s4s13;s4s7s12;s8s14;s9s10;s1s2s3s17;s12;s11;s13;s14;s15;s16;s16;s10;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6354969 0.2258157 0.2167023 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7788 LenP2D= 25573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.70D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1116.07134550673 -1115.76275106934 0.308594437392 -1116.26339310549 -0.500642036145 -1116.15378729808 0.109605807406 -1116.41219127689 -0.258403978806 -1116.44211699886 -0.029925721978 -1116.44324080315 -0.001123804287 -1116.44354138456 -0.000300581405 -1116.44356768772 -0.000026303159 -1116.44357257520 -0.000004887487 -1116.44341915992 0.000153415284 -1116.44342007197 -0.000000912052 -1116.44341997577 0.000000096196 -1116.44342011597 -0.000000140191 -1116.44342013481 -0.000000018844 -1116.44342013682 -0.000000002010 -1116.44342013692 -0.000000000103 -1116.44342013697 -0.000000000045 -1116.44342014 18 1.111721478695e+03 -5.685457426186e+03 1.929810833171e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940986. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.02D-14 1.08D-09 XBig12= 1.26D+02 4.09D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.02D-14 1.08D-09 XBig12= 4.06D+01 1.04D+00. 90 vectors produced by pass 2 Test12= 1.02D-14 1.08D-09 XBig12= 2.42D-01 6.32D-02. 90 vectors produced by pass 3 Test12= 1.02D-14 1.08D-09 XBig12= 2.92D-04 2.27D-03. 71 vectors produced by pass 4 Test12= 1.02D-14 1.08D-09 XBig12= 6.14D-08 2.65D-05. 10 vectors produced by pass 5 Test12= 1.02D-14 1.08D-09 XBig12= 6.36D-12 3.58D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.08D-09 XBig12= 2.00D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 444 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.063 7.918 110.858 1.435 4.484 96.603 193.554 26.838 203.190 13.371 16.048 162.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1812.300S 2018-03-27T22:35:54.000+02:00 -24.31929 -24.31520 -24.31514 -18.80694 -18.79793 -18.79579 -18.78327 -18.77303 -18.77222 -14.06150 -10.16322 -10.04304 -10.02299 -9.97814 -9.97790 -9.97776 -9.97560 -9.97233 -1.20252 -1.12577 -1.12509 -0.99901 -0.98556 -0.97147 -0.96070 -0.93953 -0.93409 -0.88336 -0.74888 -0.73462 -0.68536 -0.65583 -0.61611 -0.59102 -0.57964 -0.55167 -0.53732 -0.52866 -0.52411 -0.50967 -0.50383 -0.49052 -0.47460 -0.46032 -0.44395 -0.42549 -0.41711 -0.41223 -0.40254 -0.40094 -0.39742 -0.38912 -0.38618 -0.37540 -0.37278 -0.36721 -0.36034 -0.35781 -0.35511 -0.34777 -0.33497 -0.31275 -0.30819 -0.29551 -0.27457 -0.26436 -0.25630 -0.24968 -0.24179 -0.23958 -0.23452 -0.07880 -0.01904 0.00701 0.01909 0.03324 0.03453 0.04757 0.06688 0.07916 0.08113 0.08573 0.09665 0.10120 0.10955 0.11031 0.12188 0.12869 0.13821 0.14232 0.14876 0.15165 0.15395 0.16923 0.17547 0.19451 0.20379 0.21782 0.22652 0.23585 0.24368 0.26356 0.27316 0.27853 0.28747 0.29555 0.31457 0.31754 0.32786 0.33766 0.34306 0.35185 0.36619 0.36820 0.38454 0.38958 0.41405 0.42555 0.43804 0.45253 0.46045 0.47374 0.48989 0.50507 0.52769 0.55921 0.57437 0.58959 0.60943 0.62056 0.64206 0.64507 0.65949 0.70101 0.70830 0.72834 0.74760 0.75476 0.76590 0.77933 0.79645 0.80547 0.81653 0.82849 0.83963 0.84934 0.85772 0.86863 0.87637 0.89184 0.91120 0.91207 0.93078 0.94269 0.95271 0.95816 0.98243 0.99835 1.00425 1.01937 1.02402 1.06872 1.07690 1.08139 1.10057 1.11842 1.14372 1.14940 1.17552 1.19286 1.21001 1.22517 1.24058 1.29715 1.35470 1.39661 1.48195 1.59564 1.63897 1.68241 1.72919 1.73770 1.79139 1.82207 1.83059 2.13940 22.23794 22.39309 22.43553 22.50147 22.53482 22.58348 22.62383 22.63033 31.47422 41.42749 41.47454 41.49376 41.52232 41.53440 41.55266 52.89363 52.90698 53.03290 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F F F O O O O O O N C C C C C C C C H H H H H H H H H H H H -0.144153 -0.139397 -0.174806 -0.246693 -0.474159 -0.479085 -0.440984 -0.464696 -0.232460 -0.409964 -0.172320 -0.013578 -0.120191 -0.040301 -0.189846 -0.412021 0.184752 0.292827 0.298326 0.270434 0.222838 0.245589 0.306447 0.235040 0.244736 0.376169 0.377809 0.367085 0.367837 0.364766 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O O O O O N C C C C C C C C -0.144153 -0.139397 -0.174806 -0.246693 -0.096350 -0.111999 -0.073147 -0.099931 -0.232460 -0.033794 0.098114 0.284748 0.102647 0.205288 0.116601 0.067755 0.184752 0.292827 0.00000 -2.74066401e+00 4.14970420e-01 2.00932962e-01 1.31063125e+02 7.91770486e+00 1.10857663e+02 1.43472320e+00 4.48404520e+00 9.66034158e+01 -24.1905 -8.8399 -3.6833 -0.0007 -0.0006 0.0009 21.0996 30.6655 45.7577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6622 30.5240 45.7415 76.6902 83.3296 110.5466 130.8368 164.6203 184.8973 192.9020 208.1804 244.5293 248.5955 270.8633 282.3278 287.9852 319.1619 344.9705 359.5204 377.5693 381.2921 436.8323 443.9552 456.9663 488.8313 497.6915 506.8306 530.5265 557.5844 636.4339 648.0236 652.6740 711.1521 733.0790 774.7582 823.3085 848.5338 877.3423 913.1987 937.6508 949.5415 980.7724 996.3979 1017.2383 1019.7461 1032.6752 1034.3558 1057.4131 1073.9215 1090.7578 1136.6918 1141.1406 1161.8372 1189.7983 1224.7067 1251.0359 1259.0787 1265.4016 1292.9788 1297.7949 1312.2148 1320.4575 1330.3731 1341.7506 1357.5600 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